seniority/H8_cc-pvdz/pes_orbital_energy_6.dat

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2022-01-28 20:46:59 +01:00
1.0 0.34903
1.1 0.30907
1.2 0.30432
1.3 0.29821
1.4 0.28989
1.5 0.27881
1.6 0.26456
1.7 0.24694
1.75 0.23698
1.8 0.22638
1.85 0.21529
1.9 0.20386
1.95 0.19224
2.0 0.18057
2.05 0.16895
2.1 0.15748
2.15 0.14623
2.2 0.13527
2.25 0.12462
2.3 0.11432
2.4 0.09480
2.5 0.07676
2.6 0.06015
2.7 0.04490
2.8 0.03092
2.9 0.01811
3.0 0.00636
3.1 -0.00440
3.2 -0.01429
3.3 -0.02337
3.4 -0.03172
3.5 -0.03942
3.6 -0.04653
3.7 -0.05311
3.8 -0.05922
3.9 -0.06491
4.0 -0.07021
4.1 -0.07516
4.2 -0.07981
4.3 -0.08418
4.4 -0.08829
4.5 -0.09217
4.6 -0.09583
4.7 -0.09930
4.8 -0.10259
4.9 -0.10570
5.0 -0.10867
5.1 -0.11148
5.2 -0.11415
5.3 -0.11670
5.4 -0.11912
5.5 -0.12143
5.6 -0.12363
5.7 -0.12573
5.8 -0.12772
5.9 -0.12963
6.0 -0.13144
6.1 -0.13318
6.2 -0.13483
6.3 -0.13641
6.4 -0.13792
6.5 -0.13937
6.6 -0.14075
6.7 -0.14207
6.8 -0.14333
6.9 -0.14454
7.0 -0.14570
7.5 -0.15086
8.0 -0.15516
8.5 -0.15884
9.0 -0.16206
9.5 -0.16493
10.0 -0.16752